Structure of PDB 7di7 Chain A Binding Site BS01

Receptor Information
>7di7 Chain A (length=1076) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEWIHEKSPKHNSYDIIEKRYNEEFKMTYTVYQHKKAKTQVISLGTNDPL
DVEQAFAFYVKTLTHSGKGIPHILEHSVLSGSKNYNYKNSIGLLEKGTLH
THLNAYTFNDRTVYMAGSMNNKDFFNIMGVYMDSVFQPNVLENKYIFETE
GWTYEVEKLKEDEKGKAEIPQMKDYKVSFNGIVYNEMKGALSSPLEDLYH
EEMKYMFPDNVHSNNSGGDPKEITNLTYEEFKEFYYKNYNPKKVKVFFFS
KNNPTELLNFVDQYLGQLDYSKYRDDAVESVEYQTYKKGPFYIKKKYGDH
SEEKENLVSVAWLLNPKVDLSLENPTDYFVLLIINNLLIHTPESVLYKAL
TDCGLGNNVIDRGLNDSLVQYIFSIGLKGIKRNNEKIKNFDKVHYEVEDV
IMNALKKVVKEGFNKSAVEASINNIEFILKEANLKTSKSIDFVFEMTSKL
NYNRDPLLIFEFEKYLNIVKNKIKNEPMYLEKFVEKHFINNAHRSVILLE
GDENYAQEQENLEKQELKKRIENFNEQEKEQVIKNFEELSKYKNAEESPE
HLNKFPIISISDLNKKTLEVPVNVYFTNINENNNIMETYNKLKTNEHMLK
DNMDVFLKKYVLKETKYEGNVPILVYEMPTTGIVYLQFVFSLDHLTVDEL
AYLNLFKTLILENKTNKRSSEDFVILREKNIGSMSANVALYSKDDHLNVT
DKYNAQALFNLEMHVLSHKCNDALNIALEAVKESDFSNKKKVIDILKRKI
NGMKTTFSEKGYAILMKYVKAHLNSKHYAHNIIYGYENYLKLQEQLELAE
NDFKTLENILVRIRNKIFNKKNLMVSVTSDYGALKHLFVNSNESLKNLVS
YFEENDKYIVMGWNEEIKSKKLFDEEKVKKEFFVLPTFVNSVSMSGILFK
PGEYLDPSFTVIVAALKNSYLWDTVRGLNGAYGVFADIEYDGSVVFLSAR
DPNLEKTLATFRESAKGLRKMADTMTENDLLRYIINTIGTIDKPRRGIEL
SKLSFLRLISNESEQDRVEFRKRIMNTKKEDFYKFADLLESKVNEFEKNI
VIITTKEKANEYIANVDGEFKKVLIE
Ligand information
Ligand IDCLQ
InChIInChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyWHTVZRBIWZFKQO-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl
CACTVS 3.341CCN(CC)CCC[CH](C)Nc1ccnc2cc(Cl)ccc12
CACTVS 3.341CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12
OpenEye OEToolkits 1.5.0CCN(CC)CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl
ACDLabs 10.04Clc1cc2nccc(c2cc1)NC(C)CCCN(CC)CC
FormulaC18 H26 Cl N3
NameN4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE;
CHLOROQUINE
ChEMBLCHEMBL252715
DrugBank
ZINCZINC000019144226
PDB chain7di7 Chain A Residue 1203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7di7 Protease in complex with compound
Resolution1.82 Å
Binding residue
(original residue number in PDB)
A517 D526 F527 F545
Binding residue
(residue number reindexed from 1)
A432 D441 F442 F460
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.24.-
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0016485 protein processing
GO:0042540 hemoglobin catabolic process
Cellular Component
GO:0005773 vacuole
GO:0005774 vacuolar membrane
GO:0016020 membrane
GO:0020011 apicoplast
GO:0020020 food vacuole
GO:0031982 vesicle

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Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:7di7, PDBe:7di7, PDBj:7di7
PDBsum7di7
PubMed38593807
UniProtQ76NL8|FCLN_PLAF7 Falcilysin (Gene Name=FLN)

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